(2R,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile
| Internal ID | be100df7-a207-42b3-9d49-0ce7f3c6238d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Cyanogenic glycosides |
| IUPAC Name | (2R,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile |
| SMILES (Canonical) | CN1C(C(C(=CC1=O)OC)(C#N)OC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | CN1[C@@H]([C@](C(=CC1=O)OC)(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| InChI | InChI=1S/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13-,14-/m1/s1 |
| InChI Key | QZRKNNXRNBTODR-YQALUOGVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20N2O9 |
| Molecular Weight | 360.32 g/mol |
| Exact Mass | 360.11688022 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | -2.90 |
| There are no found synonyms. |
![2D Structure of (2R,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/8493df40-860e-11ee-8e80-9358d8f853d7.jpg "2D Structure of (2R,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-pyridine-3-carbonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.56% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.64% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.55% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.74% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.47% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.49% | 97.36% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.32% | 83.82% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.31% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.33% | 95.93% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.03% | 95.83% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.69% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.12% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Acalypha indica |
| PubChem | 102286666 |
| LOTUS | LTS0110476 |
| wikiData | Q104400411 |